N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C16H29F3IN5O — CID 109376718

IUPACN'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N5O.HI/c1-13(16(17,18)19)22-8-10-24(11-9-22)15(20-2)21-12-14(25)23-6-4-3-5-7-23;/h13H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyLBCJLCFCLDGWHJ-UHFFFAOYSA-N
MW491.34 g/mol
LogP1.76
Rot. Bonds3

About N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376718) has the molecular formula C16H29F3IN5O and a molecular weight of 491.34 g/mol. Its IUPAC name is N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376718
Molecular FormulaC16H29F3IN5O
Molecular Weight491.34 g/mol
Exact Mass491.14
IUPAC NameN'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H28F3N5O.HI/c1-13(16(17,18)19)22-8-10-24(11-9-22)15(20-2)21-12-14(25)23-6-4-3-5-7-23;/h13H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyLBCJLCFCLDGWHJ-UHFFFAOYSA-N
XLogP1.76
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376718) is N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(=O)N1CCCCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is LBCJLCFCLDGWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N5O.HI/c1-13(16(17,18)19)22-8-10-24(11-9-22)15(20-2)21-12-14(25)23-6-4-3-5-7-23;/h13H,3-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 491.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).